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  <td class='title'><h1>TheoDORE</h1>
  <h4>A package for Theoretical Density, Orbital Relaxation and Exciton analysis</h4>
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<p class="narrow">TheoDORE automatically prints out a list of references based on the input options provided.
    These references can be used as suggested citations and for further reading.
    See also the list below for a number of papers discussing the major features implemented in the TheoDORE package.
</p>
<p>A quick, more informal, overview may be gained by considering the <a href="#blog">blog posts</a> at the bottom.</p>

<h2>Papers</h2>
<h3>General TheoDORE reference</h3>
<div class="lit">
<span class="authors">F. Plasser</span>
<br>
<span class="titlef"><a href="https://doi.org/10.1063/1.5143076">TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations</a></span>
<br>
<span class="journal">J. Chem. Phys.</span>
<span class="year">2020</span>, 152, 084108.
</div>

<h3>Publications by TheoDORE / libwfa developers</h3>

<div class="lit"><span class="expl">Transition density matrix analysis and computation of charge transfer numbers.</span>
<br><span class="authors">Plasser, F.; Lischka, H.</span>
<br><span class="titlef">
<a href="http://dx.doi.org/10.1021/ct300307c">Analysis of excitonic and charge transfer interactions from quantum chemical calculations</a>
</span>
<br><span class="journal">J. Chem. Theo. Comp.</span> <span class="year">2012</span>, 8, 2777.</div>

<div class="lit">
<span class="expl">Detailed discussion of one-particle (transition) density matrices going from the fundamentals to a wide range of applications.</span>
<br>
<span class="authors">Plasser, F.; Wormit, M.; Dreuw, A.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1063/1.4885819">New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism</a></span>
<br>
<span class="journal">J. Chem. Phys.</span>
<span class="year">2014</span>, 141, 024106.
</div>

<div class="lit">
<span class="expl">Collection of a number of example describing the functionality of the above tools. Analysis of orbital relaxation effects.</span>
<br>
<span class="authors">Plasser, F.; B&auml;ppler, S. A.; Wormit, M.; Dreuw, A.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1063/1.4885820">New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications</a></span>
<br>
<span class="journal">J. Chem. Phys.</span>
<span class="year">2014</span>, 141, 024107.
</div>

<div class="lit">
<span class="expl">Discussion of exciton wavefunctions.
Computation of the exciton size.</span>
<br>
<span class="authors">B&auml;ppler, S. A.; Plasser, F.; Wormit, M.; Dreuw, A.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1103/PhysRevA.90.052521">Exciton analysis of many-body wavefunctions: Bridging the gap between solid-state physics and quantum chemistry</a></span>
<br>
<span class="journal">Phys. Rev. A</span>
<span class="year">2014</span>, 90, 052521.
</div>

<div class="lit">
<span class="expl">Introduction of additional wavefunction descriptors.
Discussion of correlation effects.</span>
<br>
<span class="authors">Plasser, F.; Thomitzni, B.; B&auml;ppler, S. A.; Wenzel, J.; Rehn, D. R.; Wormit, M.; Dreuw, A.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1002/jcc.23975">Statistical analyis of Electronic Excitation Processes: Spatial Location, Compactness, Charge Transfer, and Electron-Hole Correlation</a></span>
<br>
<span class="journal">J. Comp. Chem.</span>
<span class="year">2015</span>, 36, 1609.
</div>

<div class="lit">
<span class="expl">Applications to TDDFT.</span>
<br>
<span class="authors">Mewes, S. A.; Plasser, F.; Dreuw, A.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1063/1.4935178">Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters</a></span>
<br>
<span class="journal">J. Chem. Phys.</span>
<span class="year">2015</span>, 143, 171101.
</div>

<div class="lit">
<span class="expl">Analysis of the NTO eigenvalue spectrum.</span>
<br>
<span class="authors">Plasser, F.</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1063/1.4949535">Entanglement Entropy of Electronic Excitations</a></span>
<br>
<span class="journal">J. Chem. Phys.</span>
<span class="year">2016</span>, 144, 194107.
</div>

<div class="lit">
<span class="expl">Transition metal complexes.</span>
<br>
<span class="authors">S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. Gonz&aacute;lez</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1016/j.ccr.2018.01.019">Quantitative wave function analysis for excited states of transition metal complexes</a></span>
<br>
<span class="journal">Coord. Chem. Rev.</span>
<span class="year">2018</span>, 161, 74.
</div>

<div class="lit">
<span class="expl">Analysis of contributions to excitation energies.</span>
<br>
<span class="authors">P. Kimber, F. Plasser</span>
<br>
<span class="titlef"><a href="http://dx.doi.org/10.1039/D0CP00369G">Toward an understanding of electronic excitation energies beyond the molecular orbital picture</a></span>
<br>
<span class="journal">PCCP</span>
<span class="year">2020</span>, 22, 6058.
</div>

<h3>Additional publications</h3>
<p><span class="expl">CT numbers and electron-hole correlation plots</span>
<ul>
<li>
<div><span class="authors">Tretiak, S. and Mukamel, S. </span>
<span class="journal">Chem. Rev.</span> <span class="year">2002</span>, 102, 9.
<a href="http://dx.doi.org/10.1021/Cr0101252">DOI: 10.1021/Cr0101252</a></div>
</li>

<li>
<div><span class="authors">Luzanov, A. and Zhikol, O. </span>
<span class="journal">Int. J. Quantum Chem.</span> <span class="year">2010</span>, 110, 902.
<a href="http://dx.doi.org/10.1002/Qua.22041">DOI: 10.1002/Qua.22041</a></div>
</li>

</ul>
</p>

<p><span class="expl">Natural transition orbitals</span>
<ul>
<li>
<div><span class="authors">Luzanov, A. </span>
<span class="journal">Theoretical and Experimental Chemistry </span> <span class="year">1976</span>, 10, 354.
<a href="http://dx.doi.org/10.1007/BF00526670">DOI: 10.1007/BF00526670</a></div>
</li>

<li>
<div><span class="authors">Martin, R. </span>
<span class="journal">J. Chem. Phys.</span> <span class="year">2003</span>, 118, 4775.
<a href="http://dx.doi.org/10.1063/1.1558471">DOI: 10.1063/1.1558471</a></div>
</li>

<li>
<div><span class="authors">Mayer, I. </span>
<span class="journal">Chem. Phys. Lett.</span> <span class="year">2007</span>, 437, 284.
<a href="http://dx.doi.org/10.1016/j.cplett.2007.03.094">DOI: 10.1016/j.cplett.2007.03.094</a></div>
</li>
</ul>
</p>

<p><span class="expl">Attachment/detachment densities</span>
<ul>
<li>
<div><span class="authors">Head-Gordon, M. et al. </span>
<span class="journal">J. Phys. Chem.</span> <span class="year">1995</span>, 99, 14261.
<a href="http://dx.doi.org/10.1021/j100039a012">DOI: 10.1021/j100039a012</a></div>
</li>
</ul>
</p>

<h2>Blog posts</h2>
<a name="blog"></a>
<ul>
<li>19 May 2016 - <a href="http://chemical-quantum-images.blogspot.co.at/2016/05/entanglement-entropy-of-electronic.html">Entanglement Entropy of Electronic Excitations</a></li>
<li>22 Dec 2015 - <a href="http://chemical-quantum-images.blogspot.co.at/2015/12/conjugated-polymers.html">Conjugated Polymers</a></li>
<li>07 Jul 2015 - <a href="http://chemical-quantum-images.blogspot.co.at/2015/07/correlation.html">Correlation</a></li>
<li>28 Nov 2014 - <a href="http://chemical-quantum-images.blogspot.co.at/2014/11/exciton-sizes.html">Exciton sizes</a></li>
<li>31 Jul 2014 - <a href="http://chemical-quantum-images.blogspot.com/2014/07/gmolden-exporting-densities.html">gmolden - exporting densities</a></li>
<li>20 Jul 2014 - <a href="http://chemical-quantum-images.blogspot.com/2014/07/orbital-relaxation-natural-difference.html">Orbital relaxation - the natural difference orbitals</a></li>
<li>12 Jul 2014 - <a href="http://chemical-quantum-images.blogspot.de/2014/07/analysis-and-visualization-of-excited.html">Analysis and visualization of excited states</a></li>
<li>22 Jun 2012 - <a href="http://chemical-quantum-images.blogspot.de/2012/06/excitons-and-charge-transfer-states.html">Excitons and charge transfer states</a></li>
<li>20 Oct 2009 - <a href="http://chemical-quantum-images.blogspot.de/2009/10/density.html">Density</a></li>
<li>16 Nov 2009 - <a href="http://chemical-quantum-images.blogspot.de/2009/11/density-2.html">Density (2)</a></li>
</ul>
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